[QE-users] Problem in using GGA+U for Sc

[Giuseppe Mattioli]

In recent QE versions you also need to correct set_hubbard_n.f90.

      ! ... transition metals, 4-th row
      !
      CASE( 'Ti', 'V',  'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn')
          hubbard_n=3
      !

Add Sc here...
HTH
Giuseppe

Quoting Rajender Prasad Tiwari <rajend57_cns at jnu.ac.in>:

> Dear All,
>
> I'm trying to compile GGA+U for a perovskite oxide composition containing
> Scandium (Sc) element.
> As suggested in the mail
> "[Pw_forum] GGA+U
> *Giuseppe Mattioli* giuseppe.mattioli at ism.cnr.it
> <users%40lists.quantum-espresso.org?Subject=Re:%20Re%3A%20%5BPw_forum%5D%20GGA%2BU&In-Reply-To=%3C7656667.reaysWNdad%40amore2%3E>
> *Mon Feb 27 11:26:06 CET 2017*"
>
> I added "Sc" in *set_hubbard_l.f90 and in *tabd.f90 as shown below:
> ####################
> *set_hubbard_l.f90*
> ####################
> CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', & 'Zr', 'Nb',
> 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', & 'Hf', 'Ta', 'W', 'Re', 'Os',
> 'Ir', 'Pt', 'Au', 'Hg', & 'Sc' ) ! hubbard_l = 2
> ****************************************************************
> #########################
> tabd.f90
> ###########################
> SELECT CASE( TRIM(ADJUSTL(psd)) ) ! ! TRANSITION METALS ! CASE( 'Sc' )
> hubbard_occ = 1.d0 ! CASE( 'Ti', 'Zr', 'Hf' ) hubbard_occ = 2.d0
> ######################################
> then I did
> *make pw*
> *still i'm getting the error *
> *"**from set_hubbard_l : error #         1*
> *     pseudopotential not yet inserted"*
>
> *Can any one help???*
> *I'm using QE-6.2*
> --
> Regards,
> *Rajender Tiwari*
>
> *Ph.D. Scholar*
> *Special Center for Nano Science*
>
> *Jawaharlal Nehru University, New Delhi*
> *#+91-9868970410/ 9873513329*
> [image: Image result for jnu]
> Please do not print this email unless it is absolutely necessary. Save the
> Trees, Save the Earth



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>